taurodeoxycholate

Properties Image MNX_ID MNXM9132 reference chebi:36261 formula C26H44NO6S global charge -1 mol weight 498.706 InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-M InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 SMILES C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 SMILES (mnx) [CH3:1][C@H:16]([CH2:4][CH2:9][C:24](=[N:27][CH2:12][CH2:13][S:34]([OH:31])(=[O:32])=[O:33])[OH:30])[C@H:20]1[CH2:7][CH2:8][C@H:21]2[C@@H:19]3[CH2:6][CH2:5][C@@H:17]4[CH2:14][C@H:18]([OH:28])[CH2:10][CH2:11][C@:25]4([CH3:2])[C@H:22]3[CH2:15][C@H:23]([OH:29])[C@:26]12[CH3:3]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 10 in models (compartimentalized) 13